2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C18H24Br2NO7+ — CID 162508634

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(Br)Br)C1CC[NH2+]CC1
InChIInChI=1S/C18H23Br2NO7/c1-18(2,7-3-5-21-6-4-7)28-16(23)9-8-10-12(26-15(8)22)13(11(9)25-10)27-17(24)14(19)20/h7-14,21H,3-6H2,1-2H3/p+1
InChIKeyKQWXKCCUGYYMKN-UHFFFAOYSA-O
MW526.20 g/mol
LogP0.25
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 162508634) has the molecular formula C18H24Br2NO7+ and a molecular weight of 526.20 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID162508634
Molecular FormulaC18H24Br2NO7+
Molecular Weight526.20 g/mol
Exact Mass523.99
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(Br)Br)C1CC[NH2+]CC1
InChIInChI=1S/C18H23Br2NO7/c1-18(2,7-3-5-21-6-4-7)28-16(23)9-8-10-12(26-15(8)22)13(11(9)25-10)27-17(24)14(19)20/h7-14,21H,3-6H2,1-2H3/p+1
InChIKeyKQWXKCCUGYYMKN-UHFFFAOYSA-O
XLogP0.25
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 162508634) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(Br)Br)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is KQWXKCCUGYYMKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23Br2NO7/c1-18(2,7-3-5-21-6-4-7)28-16(23)9-8-10-12(26-15(8)22)13(11(9)25-10)27-17(24)14(19)20/h7-14,21H,3-6H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 526.20 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 162508634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).